Open Access
Table B.1
Theoretically predicted rotational constants, Ae, Be, and Ce, (in GHz) and harmonic vibrational frequencies, vi (in cm−1) for the stationary points located on the PES of the reaction between HCS+ and OH computed at the CCSD(T)-F12b/cc-pVTZ-F12 level.
| species | rotational constants | vibrational frequencies | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ae | Be | Ce | ν1 | ν2 | ν3 | ν4 | ν5 | ν6 | ν7 | ν8 | ν9 | |
| HCS+ | 21.28659 | 776.5 | 776.6 | 1417.6 | 3265.96 | |||||||
| OH | 565.84464 | 3738.1 | ||||||||||
| Cl | 2.30793 | 2.31267 | 1125.14029 | 110.5 | 117.9 | 196.6 | 307.9 | 892.0 | 932.1 | 1398.0 | 2917.5 | 3713.2 |
| C2 | 3.64787 | 4.12946 | 31.27961 | 41.2 | 150.4 | 164.3 | 194.4 | 762.6 | 783.7 | 1422.6 | 3280.4 | 3719.5 |
| I1 | 5.63225 | 6.13716 | 68.45933 | 399.6 | 667.3 | 843.6 | 979.4 | 1208.0 | 1401.1 | 1473.9 | 3117.0 | 3670.7 |
| I2 | 7.51041 | 9.46364 | 36.38891 | 251.4 | 369.0 | 488.6 | 680.9 | 854.7 | 1123.0 | 1196.7 | 3244.4 | 3675.1 |
| 13 | 5.44915 | 5.76720 | 98.81033 | 361.2 | 386.5 | 554.2 | 800.5 | 960.4 | 1108.3 | 1628.9 | 2632.9 | 3544.0 |
| TS1 | 4.98942 | 5.82214 | 31.59884 | 369.3i | 211.4 | 283.0 | 591.4 | 779.4 | 851.3 | 1337.2 | 3288.4 | 3634.2 |
| TS2 | 5.41554 | 6.55275 | 31.20501 | 344.9i | 45.9 | 170.2 | 670.8 | 720.0 | 792.2 | 1361.0 | 3274.2 | 3650.2 |
| TS3 | 3.77995 | 4.58765 | 21.46969 | 67.3i | 139.1 | 279.3 | 316.2 | 759.4 | 787.6 | 1421.8 | 3281.3 | 3723.1 |
| TS4 | 5.36443 | 5.67753 | 97.27463 | 939.3i | 272.6 | 476.9 | 491.1 | 585.3 | 885.5 | 1118.3 | 1817.1 | 3606.1 |
| TS5 | 5.36449 | 5.62521 | 115.7458 | 1876.5i | 203.2 | 427.2 | 532.4 | 849.3 | 1178.6 | 1583.2 | 2015.2 | 3547.6 |
| TS6 | 5.22747 | 5.49685 | 106.66870 | 641.4i | 239.2 | 247.9 | 412.5 | 470.0 | 888.1 | 1101.6 | 1872.4 | 3616.4 |
| TS7 | 5.16215 | 5.39628 | 118.97433 | 1786.3i | 297.5 | 309.3 | 508.8 | 680.4 | 732.7 | 975.0 | 1968.8 | 2607.5 |
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